NP-MRD: Showing NP-Card for pectinolide D (NP0030966)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:11:04 UTC

Updated at

2021-06-29 23:59:16 UTC

NP-MRD ID

NP0030966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pectinolide D

Provided By

JEOL Database JEOL Logo

Description

(2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-6-en-2-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. pectinolide D is found in Hyptis pectinata. pectinolide D was first documented in 2003 (Boalino, D. M., et al.). Based on a literature review very few articles have been published on (2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-6-en-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100113D          

 46 46  0  0  0  0            999 V2000
   -2.2938    1.0232   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6447   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2829   -0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4728   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2500    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    2.5590    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.2581    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.9150    3.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1667    3.9638    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    5.1027    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    6.1018    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.0911    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.9601    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.6663    4.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798    1.8567    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.1126    0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3616   -0.1596    2.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8449   -0.2840    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4305    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580   -1.3563    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5595    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.7759    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.8391    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.9818    3.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0565   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.3715   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.8975   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9801    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.9743    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.1869    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.0053    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    6.0386    5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.9627    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.1618    5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0372    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7959    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6977    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1469    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.5482    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3921    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.2145    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.4452    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -5.8116    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.6428    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.8689    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  2  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 17 18  1  0  0  0  0
  8 14  1  0  0  0  0
 19 21  1  0  0  0  0
  6  5  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5 16  1  0  0  0  0
  2  3  2  0  0  0  0
 10 12  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 12 13  2  0  0  0  0
 22 24  2  0  0  0  0
 17 19  1  0  0  0  0
  8 31  1  6  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  1  0  0  0
  7 30  1  0  0  0  0
  6 29  1  0  0  0  0
  5 28  1  1  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  1  0  0  0
 19 40  1  1  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 35  1  0  0  0  0
 18 39  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.2938    1.0232   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6447   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2829   -0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4728   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2500    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    2.5590    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.2581    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.9150    3.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1667    3.9638    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    5.1027    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    6.1018    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.0911    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.9601    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.6663    4.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798    1.8567    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.1126    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.1596    2.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8449   -0.2840    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4305    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580   -1.3563    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5595    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.7759    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.8391    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.9818    3.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0565   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.3715   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.8975   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9801    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.9743    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.1869    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.0053    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    6.0386    5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.9627    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.1618    5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0372    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7959    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6977    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1469    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.5482    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3921    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.2145    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.4452    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -5.8116    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.6428    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.8689    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 19 20  1  0
 10 11  2  0
  8  7  1  0
 14 15  1  0
  8  9  1  0
  5  4  1  0
  7  6  2  0
 17 18  1  0
  8 14  1  0
 19 21  1  0
  6  5  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
  5 16  1  0
  2  3  2  0
 10 12  1  0
 21 22  1  0
 16 17  1  0
 22 23  1  0
 12 13  2  0
 22 24  2  0
 17 19  1  0
  8 31  1  6
 12 32  1  0
 13 33  1  0
 14 34  1  1
  7 30  1  0
  6 29  1  0
  5 28  1  1
 16 36  1  0
 16 37  1  0
 17 38  1  1
 19 40  1  1
 20 41  1  0
 20 42  1  0
 20 43  1  0
 15 35  1  0
 18 39  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END


  Mrv1652306202100113D          

 46 46  0  0  0  0            999 V2000
   -2.2938    1.0232   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6447   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2829   -0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4728   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2500    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    2.5590    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.2581    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.9150    3.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1667    3.9638    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    5.1027    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    6.1018    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.0911    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.9601    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.6663    4.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798    1.8567    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.1126    0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3616   -0.1596    2.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8449   -0.2840    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4305    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580   -1.3563    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5595    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.7759    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.8391    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.9818    3.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0565   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.3715   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.8975   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9801    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.9743    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.1869    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.0053    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    6.0386    5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.9627    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.1618    5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0372    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7959    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6977    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1469    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.5482    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3921    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.2145    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.4452    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -5.8116    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.6428    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.8689    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  2  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 17 18  1  0  0  0  0
  8 14  1  0  0  0  0
 19 21  1  0  0  0  0
  6  5  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5 16  1  0  0  0  0
  2  3  2  0  0  0  0
 10 12  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 12 13  2  0  0  0  0
 22 24  2  0  0  0  0
 17 19  1  0  0  0  0
  8 31  1  6  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  1  0  0  0
  7 30  1  0  0  0  0
  6 29  1  0  0  0  0
  5 28  1  1  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  1  0  0  0
 19 40  1  1  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 35  1  0  0  0  0
 18 39  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(\[H])[C@]1([H])OC(=O)C([H])=C([H])[C@]1([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-9(22-10(2)17)14(20)8-12(23-11(3)18)4-6-15-13(19)5-7-16(21)24-15/h4-7,9,12-15,19-20H,8H2,1-3H3/b6-4-/t9-,12+,13-,14+,15-/m0/s1

> <INCHI_KEY>
ZJUUDZGRQUKRFD-WDAKSKEQSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.344

> <EXACT_MASS>
342.131467668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23179596579188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-6-en-2-yl acetate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.09872292166666641

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.232450801066879

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.53750592713942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.197086371215943

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
83.0032

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.2938    1.0232   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6447   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2829   -0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4728   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2500    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    2.5590    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.2581    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.9150    3.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1667    3.9638    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    5.1027    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    6.1018    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.0911    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.9601    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.6663    4.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798    1.8567    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.1126    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.1596    2.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8449   -0.2840    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4305    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580   -1.3563    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5595    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.7759    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.8391    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.9818    3.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0565   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.3715   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.8975   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9801    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.9743    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.1869    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.0053    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    6.0386    5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.9627    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.1618    5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0372    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7959    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6977    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1469    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.5482    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3921    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.2145    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.4452    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -5.8116    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.6428    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.8689    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 19 20  1  0
 10 11  2  0
  8  7  1  0
 14 15  1  0
  8  9  1  0
  5  4  1  0
  7  6  2  0
 17 18  1  0
  8 14  1  0
 19 21  1  0
  6  5  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
  5 16  1  0
  2  3  2  0
 10 12  1  0
 21 22  1  0
 16 17  1  0
 22 23  1  0
 12 13  2  0
 22 24  2  0
 17 19  1  0
  8 31  1  6
 12 32  1  0
 13 33  1  0
 14 34  1  1
  7 30  1  0
  6 29  1  0
  5 28  1  1
 16 36  1  0
 16 37  1  0
 17 38  1  1
 19 40  1  1
 20 41  1  0
 20 42  1  0
 20 43  1  0
 15 35  1  0
 18 39  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.294   1.023  -2.890  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.136   0.645  -1.449  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.723  -0.283  -0.910  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.240   1.473  -0.847  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.030   1.250   0.562  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.522   2.559   1.110  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.003   3.258   2.155  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.179   2.915   3.049  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.167   3.964   2.905  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.076   5.103   3.636  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.735   6.102   3.378  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.167   5.091   4.798  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.606   3.960   5.243  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.833   2.666   4.539  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.680   1.857   4.715  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.010   0.113   0.749  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.362  -0.160   2.214  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.845  -0.284   2.991  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.217  -1.431   2.425  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.558  -1.356   1.702  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.456  -2.559   1.936  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.784  -3.776   2.453  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.075  -4.839   1.841  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.647  -3.982   3.292  0.00  0.00           O+0
HETATM   25  H   UNK     0      -2.642   2.057  -2.966  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.038   0.372  -3.356  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.342   0.898  -3.412  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.984   0.980   1.025  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.337   2.974   0.584  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.490   4.187   2.403  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.664   2.005   2.686  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.032   6.039   5.306  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.987   3.963   6.135  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.672   2.162   5.033  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.825   1.037   4.194  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.434  -0.796   0.303  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.892   0.331   0.164  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.912   0.698   2.617  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.234  -1.147   2.740  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.375  -1.548   3.505  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.429  -1.392   0.615  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.186  -2.215   1.962  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.102  -0.445   1.968  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.197  -5.812   2.260  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.126  -4.643   2.068  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.086  -4.869   0.760  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   16   28                                             
CONECT    6    7    5   29                                                  
CONECT    7    8    6   30                                                  
CONECT    8    7    9   14   31                                             
CONECT    9    8   10                                                       
CONECT   10   11    9   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   14   12   33                                                  
CONECT   14   13   15    8   34                                             
CONECT   15   14   35                                                       
CONECT   16    5   17   36   37                                             
CONECT   17   18   16   19   38                                             
CONECT   18   17   39                                                       
CONECT   19   20   21   17   40                                             
CONECT   20   19   41   42   43                                             
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   44   45   46                                             
CONECT   24   22                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -2.2938    1.0232   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    0.6447   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2829   -0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.4728   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.2500    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    2.5590    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.2581    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.9150    3.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1667    3.9638    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    5.1027    3.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    6.1018    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.0911    4.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.9601    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.6663    4.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798    1.8567    4.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.1126    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.1596    2.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8449   -0.2840    2.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -1.4305    2.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580   -1.3563    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.5595    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.7759    2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.8391    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.9818    3.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0565   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.3715   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.8975   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9801    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.9743    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.1869    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.0053    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    6.0386    5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.9627    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.1618    5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0372    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.7959    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6977    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1469    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.5482    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.3921    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.2145    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.4452    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -5.8116    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.6428    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -4.8689    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 19 20  1  0
 10 11  2  0
  8  7  1  0
 14 15  1  0
  8  9  1  0
  5  4  1  0
  7  6  2  0
 17 18  1  0
  8 14  1  0
 19 21  1  0
  6  5  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
  5 16  1  0
  2  3  2  0
 10 12  1  0
 21 22  1  0
 16 17  1  0
 22 23  1  0
 12 13  2  0
 22 24  2  0
 17 19  1  0
  8 31  1  6
 12 32  1  0
 13 33  1  0
 14 34  1  1
  7 30  1  0
  6 29  1  0
  5 28  1  1
 16 36  1  0
 16 37  1  0
 17 38  1  1
 19 40  1  1
 20 41  1  0
 20 42  1  0
 20 43  1  0
 15 35  1  0
 18 39  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3R,5S,6Z)-5-(Acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-6-en-2-yl acetic acid	Generator

Chemical Formula

C₁₆H₂₂O₈

Average Mass

342.3440 Da

Monoisotopic Mass

342.13147 Da

IUPAC Name

(2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-6-en-2-yl acetate

Traditional Name

(2S,3R,5S,6Z)-5-(acetyloxy)-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(\[H])[C@]1([H])OC(=O)C([H])=C([H])[C@]1([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H22O8/c1-9(22-10(2)17)14(20)8-12(23-11(3)18)4-6-15-13(19)5-7-16(21)24-15/h4-7,9,12-15,19-20H,8H2,1-3H3/b6-4-/t9-,12+,13-,14+,15-/m0/s1

InChI Key

ZJUUDZGRQUKRFD-WDAKSKEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃+ CD₃OD (2 drops), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mesosphaerum pectinatum	JEOL database	Boalino, D. M., et al, Phytochemistry 64, 1303 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty alcohol
Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.08	ALOGPS
logP	-0.099	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	83 m³·mol⁻¹	ChemAxon
Polarizability	34.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9477267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11302291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boalino, D. M., et al. (2003). Boalino, D. M., et al, Phytochemistry 64, 1303 (2003) . Phytochem..

Showing NP-Card for pectinolide D (NP0030966)

MOL for NP0030966 (pectinolide D)

3D MOL for NP0030966 (pectinolide D)

3D SDF for NP0030966 (pectinolide D)

3D-SDF for NP0030966 (pectinolide D)

PDB for NP0030966 (pectinolide D)

3D PDB for NP0030966 (pectinolide D)

SMILES for NP0030966 (pectinolide D)

INCHI for NP0030966 (pectinolide D)

Structure for NP0030966 (pectinolide D)

3D Structure for NP0030966 (pectinolide D)